3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate

C20H21N2O6- — CID 4182076

IUPAC3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc(C(CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C20H22N2O6/c1-3-11-28-15-9-7-14(8-10-15)17(12-19(23)24)21-20(25)16-5-4-6-18(13(16)2)22(26)27/h4-10,17H,3,11-12H2,1-2H3,(H,21,25)(H,23,24)/p-1
InChIKeyGORPXRIFSFDLCR-UHFFFAOYSA-M
MW385.40 g/mol
LogP2.30
Rot. Bonds9

About 3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate

3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate (PubChem CID 4182076) has the molecular formula C20H21N2O6- and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate.

Molecular Properties

Compound Name3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
PubChem CID4182076
Molecular FormulaC20H21N2O6-
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc(C(CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C20H22N2O6/c1-3-11-28-15-9-7-14(8-10-15)17(12-19(23)24)21-20(25)16-5-4-6-18(13(16)2)22(26)27/h4-10,17H,3,11-12H2,1-2H3,(H,21,25)(H,23,24)/p-1
InChIKeyGORPXRIFSFDLCR-UHFFFAOYSA-M
XLogP2.30
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298139
(3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298152
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
CID 43886215
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7300624
3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 4259118
2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide
CID 99995319
(3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044686
3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
CID 4182215
(3R)-3-[(3,4-dimethylbenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044672
(3R)-3-[(2-chloro-4-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300585
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate
CID 7291212

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The IUPAC name of 3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate (CID 4182076) is 3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate.
What is the SMILES notation for 3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The canonical SMILES for 3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate is CCCOc1ccc(C(CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The InChIKey is GORPXRIFSFDLCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O6/c1-3-11-28-15-9-7-14(8-10-15)17(12-19(23)24)21-20(25)16-5-4-6-18(13(16)2)22(26)27/h4-10,17H,3,11-12H2,1-2H3,(H,21,25)(H,23,24)/p-1.
What are the key properties of 3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate has a molecular weight of 385.40 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate is sourced from PubChem (CID 4182076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).